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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-30 23:17:06 +00:00
parent 8d078d0602
commit bd37304ade
27 changed files with 135 additions and 39 deletions
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5
src/CORESHELL/compute_temp_cs.cpp
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@ -201,7 +201,6 @@ void ComputeTempCS::setup()
// calculate DOF for temperature
fix_dof = -1;
dof_compute();
}
@ -209,7 +208,7 @@ void ComputeTempCS::setup()
void ComputeTempCS::dof_compute()
{
if (fix_dof) adjust_dof_fix();
fix_dof = modify->adjust_dof_fix(igroup);
int nper = domain->dimension;
double natoms = group->count(igroup);
dof = nper * natoms;
@ -257,6 +256,8 @@ double ComputeTempCS::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (tfactor == 0.0 && scalar != 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}